return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3122426     -94.6711385     0.3588959     0.0000000 94.6711385
cm-1   7909.0     8711.5     -802.5      
eV -2566.367 0.981 -2565.386 -2576.133 1.080 -2575.053 9.766 -0.099 9.667 0.000 2576.133
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).